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NCID-ZINC04707854

 MMsINC code: MMs02395718
Type: Neutral
Formula: C13H18N6O6
SMILES:   O1C(C(O)CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NC(=O)C
InChI:   InChI=1/C13H18N6O6/c1-4(21)16-13-17-10(14)6-11(18-13)19(3-15-6)12-8(24)7(23)9(25-12)5(22)2-20/h3,5,7-9,12,20,22-24H,2H2,1H3,(H3,14,16,17,18,21)/t5-,7+,8-,9+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.323 g/mol  logS: -1.57133  SlogP: -2.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856967  Sterimol/B1: 2.24221  Sterimol/B2: 3.2053  Sterimol/B3: 5.01209
  Sterimol/B4: 7.49058  Sterimol/L: 17.3904 
 
 Surface and Volume Properties
  Accessible surface: 568.215  Positive charged surface: 433.778  Negative charged surface: 134.437  Volume: 295.125
  Hydrophobic surface: 245.082  Hydrophilic surface: 323.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.